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4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)- (520-32-1)

Identification
Name:4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-
Synonyms:Flavone,4',5,7-trihydroxy-3',5'-dimethoxy- (7CI,8CI);Tricin (6CI);4',5,7-Trihydroxy-3',5'-dimethoxyflavone;5,7,4'-Trihydroxy-3',5'-dimethoxyflavone;NSC 294579;
CAS:520-32-1
Molecular Formula: C17H14O7
Molecular Weight: 330.29
InChI: InChI=1/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
Molecular Structure: (C17H14O7) Flavone,4',5,7-trihydroxy-3',5'-dimethoxy- (7CI,8CI);Tricin (6CI);4',5,7-Trihydroxy-3',5'-dimethoxyf...
Properties
Flash Point: 224°C
Boiling Point: 598.5°Cat760mmHg
Density:1.483g/cm3
Refractive index:1.671
Specification:

The Tricin, with CAS registry number of 520-32-1, belongs to the following product categories: (1)Penta-substituted Flavones; (2)API intermediates. Its systematic name and its IUPAC name are the same, which is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one.

Physical properties about this chemical are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.343; (4)ACD/LogD (pH 7.4): 1.162; (5)ACD/BCF (pH 5.5): 34.327; (6)ACD/BCF (pH 7.4): 2.259; (7)ACD/KOC (pH 5.5): 419.437; (8)ACD/KOC (pH 7.4): 27.602; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 105.45 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 83.209 cm3; (15)Molar Volume: 222.567 cm3; (16)Polarizability: 32.987×10-24cm3; (17)Surface Tension: 67.793 dyne/cm; (18)Enthalpy of Vaporization: 92.414 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: COc1cc(cc(c1O)OC)c2cc(=O)c3c(cc(cc3o2)O)O
(2)InChI: InChI=1/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
(3)InChIKey: HRGUSFBJBOKSML-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
(5)Std. InChIKey: HRGUSFBJBOKSML-UHFFFAOYSA-N

Flash Point: 224°C
Safety Data
 

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